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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL457530
CHEMBL457530
Compound Name
ChEMBL Synonyms N',N'-Dimethylarginine HCl
Max Phase 0
Trade Names
Molecular Formula C8H18N4O2

Additional synonyms for CHEMBL457530 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C(=N)NCCC[C@H](N)C(=O)O
Standard InChI InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5 ...
Download InChI
Standard InChI Key YDGMGEXADBMOMJ-LURJTMIESA-N

Structural Alerts

There are 7 structural alerts for CHEMBL457530. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL457530

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
202.3 202.143 -3.42 7 102.44 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.5 14.55 -.72 -4.18 0 14 0.2

Compound Cross References

ChemSpider ChemSpider:YDGMGEXADBMOMJ-LURJTMIESA-N
PubChem SID: 11111070 SID: 90341201
Wikipedia Asymmetric_dimethylarginine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL457530



ACToR 63937-30-4 30315-93-6
BindinDB 92901
ChEBI 17929
DrugBank DB01686
eMolecules 10138983
FDA SRS 63CV1GEK3Y
Guide to Pharmacology 5229
Human Metabolome Database HMDB01539
IBM Patent System 8554016ACBC0AAF4AC0769E4E22DE8DA
IBM Patents EP1549300A2 US20070092512 US20020072543 WO2004037165A2 WO2007050379A2 US20100116691 US6358699 EP1132082A1 WO2003105752A2 US20050074448 WO2006128419A1 EP1889070A1 EP1829539A2 US6284794 WO2005044977A2 US7537704 WO1998019674A2 WO2010061395A1 EP1011656A2 EP1889070B1 US20080199848 US20060134233 US7531164 US6649605 US6720188 US7083799 EP1070139B1 US20020081626 WO2009151967A1 WO2000046395A1 US20040097562 EP1070139A1 US20040028757
KEGG Ligand C03626
Nikkaji J440.804G
PDBe DA2
PubChem 123831
PubChem: Thomson Pharma 15220045 15171730
SureChEMBL SCHEMBL196828

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YDGMGEXADBMOMJ-LURJTMIESA-N spacer
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